(9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C27H30N4O2 — CID 135952057

About (9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135952057) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135952057
• Molecular Formula: C27H30N4O2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.24
• IUPAC Name: (9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccccc4)nn32)cc1
• InChI: InChI=1S/C27H30N4O2/c1-4-5-15-33-20-13-11-18(12-14-20)24-23-21(16-27(2,3)17-22(23)32)28-26-29-25(30-31(24)26)19-9-7-6-8-10-19/h6-14,24H,4-5,15-17H2,1-3H3,(H,28,29,30)/t24-/m0/s1
• InChIKey: OBMCIYAZZWVEQS-DEOSSOPVSA-N
• XLogP: 5.78
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135952057) is (9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccccc4)nn32)cc1.

What is the InChIKey of (9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is OBMCIYAZZWVEQS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-4-5-15-33-20-13-11-18(12-14-20)24-23-21(16-27(2,3)17-22(23)32)28-26-29-25(30-31(24)26)19-9-7-6-8-10-19/h6-14,24H,4-5,15-17H2,1-3H3,(H,28,29,30)/t24-/m0/s1.

What are the key properties of (9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 442.56 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135952057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).